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Saucernetin 7

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID fd073810-aaeb-4224-bb60-672c19946571
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
IUPAC Name 1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol
SMILES (Canonical) CC1C(C(OC1C2=CC(=C(C=C2)C3=CC(=C(C=C3)OC(C)C(C4=CC5=C(C=C4)OCO5)O)OC)OC)C6=CC(=C(C=C6)OC(C)C(C7=CC(=C(C=C7)OC)OC)O)OC)C
SMILES (Isomeric) C[C@H]1[C@@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)C3=CC(=C(C=C3)OC(C)C(C4=CC5=C(C=C4)OCO5)O)OC)OC)C6=CC(=C(C=C6)OC(C)C(C7=CC(=C(C=C7)OC)OC)O)OC)C
InChI InChI=1S/C48H54O12/c1-26-27(2)48(34-14-19-39(43(24-34)55-9)59-28(3)45(49)31-12-16-36(51-5)41(21-31)53-7)60-47(26)33-10-15-35(40(23-33)52-6)30-11-18-38(42(20-30)54-8)58-29(4)46(50)32-13-17-37-44(22-32)57-25-56-37/h10-24,26-29,45-50H,25H2,1-9H3/t26-,27-,28?,29?,45?,46?,47+,48+/m0/s1
InChI Key GJVFOOGYLFZGHB-UZLCRULISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H54O12
Molecular Weight 822.90 g/mol
Exact Mass 822.36152715 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 9.21
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Saucernetin 7

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9762 97.62%
Caco-2 - 0.8476 84.76%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7929 79.29%
OATP2B1 inhibitior + 0.5746 57.46%
OATP1B1 inhibitior + 0.8772 87.72%
OATP1B3 inhibitior + 0.8588 85.88%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9690 96.90%
P-glycoprotein inhibitior + 0.7866 78.66%
P-glycoprotein substrate + 0.5589 55.89%
CYP3A4 substrate + 0.6097 60.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6666 66.66%
CYP3A4 inhibition + 0.7369 73.69%
CYP2C9 inhibition + 0.9121 91.21%
CYP2C19 inhibition + 0.8505 85.05%
CYP2D6 inhibition + 0.5308 53.08%
CYP1A2 inhibition + 0.5176 51.76%
CYP2C8 inhibition - 0.5679 56.79%
CYP inhibitory promiscuity + 0.9227 92.27%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9308 93.08%
Carcinogenicity (trinary) Non-required 0.3623 36.23%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.7975 79.75%
Skin corrosion - 0.9671 96.71%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7951 79.51%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8487 84.87%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7087 70.87%
Acute Oral Toxicity (c) III 0.6757 67.57%
Estrogen receptor binding + 0.8489 84.89%
Androgen receptor binding + 0.7713 77.13%
Thyroid receptor binding + 0.6656 66.56%
Glucocorticoid receptor binding + 0.7922 79.22%
Aromatase binding + 0.6589 65.89%
PPAR gamma + 0.7387 73.87%
Honey bee toxicity - 0.7092 70.92%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9545 95.45%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.11% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.46% 96.09%
CHEMBL3438 Q05513 Protein kinase C zeta 96.43% 88.48%
CHEMBL5747 Q92793 CREB-binding protein 94.49% 95.12%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.51% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.06% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.88% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.11% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.95% 96.77%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 90.29% 96.09%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 90.01% 96.86%
CHEMBL4208 P20618 Proteasome component C5 89.61% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.08% 94.80%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 88.78% 82.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.14% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.88% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.18% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.59% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.49% 89.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.20% 95.78%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.20% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.33% 95.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.08% 97.31%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.88% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.31% 96.95%
CHEMBL1907 P15144 Aminopeptidase N 83.79% 93.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.75% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.29% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.06% 99.17%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.64% 80.96%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Saururus chinensis

Cross-Links

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PubChem 102324179
LOTUS LTS0107536
wikiData Q105009569